Task 38613397

Name TYK2_A08_A03_r0_1-QUICO_ATM_OpenFF_TYK2-5-6-RND9670_0
Workunit 31565886
Created 16 Apr 2026, 19:34:58 UTC
Sent 16 Apr 2026, 19:35:03 UTC
Report deadline 21 Apr 2026, 19:35:03 UTC
Received 17 Apr 2026, 2:40:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 3 hours 1 min 51 sec
CPU time 3 hours 1 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.76 MB
Peak swap size 8.52 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:40:56 (8768): wrapper (7.9.26016): starting
08:40:56 (8768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
08:40:57 (8768): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:40:57 (8768): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
11:38:48 (8768): C:/Windows/system32/cmd.exe exited; CPU time 10911.359375
11:38:48 (8768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 202564265 bytes.
Dumping objects ->
{3835599} normal block at 0x000001C92FBDC730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x000001C92DB752A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000001C92DB751C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x000001C92DB74E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001C92DB74EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x000001C92FC275C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001C92FC3DED0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835510} normal block at 0x000001C92DB6D5E0, 8 bytes long.
 Data: <  &#176;-&#201;   > 00 00 B0 2D C9 01 00 00 
{3834778} normal block at 0x000001C92FC3E190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x000001C92DB6D4A0, 8 bytes long.
 Data: <&#192;I&#200;/&#201;   > C0 49 C8 2F C9 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001C92DB615C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C92DB62560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001C92DB75FB0, 16 bytes long.
 Data: <Xl&#183;-&#201;           > 58 6C B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C92DB75EC0, 16 bytes long.
 Data: <0l&#183;-&#201;           > 30 6C B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C92DB6FE80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001C92DB75DD0, 16 bytes long.
 Data: < l&#183;-&#201;           > 08 6C B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C92DB75CE0, 16 bytes long.
 Data: < k&#183;-&#201;           > E0 6B B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C92DB76500, 16 bytes long.
 Data: <&#184;k&#183;-&#201;           > B8 6B B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C92DB760A0, 16 bytes long.
 Data: < k&#183;-&#201;           > 90 6B B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C92DB74F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001C92DB75C90, 16 bytes long.
 Data: <H &#181;-&#201;           > 48 F5 B5 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C92DB6FB80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001C92DB75970, 16 bytes long.
 Data: <  &#181;-&#201;           > 20 F5 B5 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C92DB75C40, 16 bytes long.
 Data: <  &#181;-&#201;           > F8 F4 B5 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C92DB75F10, 16 bytes long.
 Data: <&#208; &#181;-&#201;           > D0 F4 B5 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C92DB761E0, 16 bytes long.
 Data: <&#168; &#181;-&#201;           > A8 F4 B5 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C92DB75A60, 16 bytes long.
 Data: <  &#181;-&#201;           > 80 F4 B5 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C92DB765F0, 16 bytes long.
 Data: <X &#181;-&#201;           > 58 F4 B5 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C92DB6FF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001C92DB763C0, 16 bytes long.
 Data: <0 &#181;-&#201;           > 30 F4 B5 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C92DB5F430, 320 bytes long.
 Data: <&#192;c&#183;-&#201;   @ &#182;-&#201;   > C0 63 B7 2D C9 01 00 00 40 FF B6 2D C9 01 00 00 
{278} normal block at 0x000001C92DB75BA0, 16 bytes long.
 Data: <pk&#183;-&#201;           > 70 6B B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C92DB75A10, 16 bytes long.
 Data: <Hk&#183;-&#201;           > 48 6B B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C92DB6FC40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001C92DB768C0, 16 bytes long.
 Data: < k&#183;-&#201;           > 20 6B B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C92DB70420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001C92DB75F60, 16 bytes long.
 Data: <hj&#183;-&#201;           > 68 6A B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C92DB76370, 16 bytes long.
 Data: <@j&#183;-&#201;           > 40 6A B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C92DB75B50, 16 bytes long.
 Data: < j&#183;-&#201;           > 18 6A B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C92DB75E70, 16 bytes long.
 Data: < i&#183;-&#201;           > F0 69 B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C92DB75D30, 16 bytes long.
 Data: <&#200;i&#183;-&#201;           > C8 69 B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C92DB76870, 16 bytes long.
 Data: < i&#183;-&#201;           > A0 69 B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C92DB76460, 16 bytes long.
 Data: < S&#183;-&#201;           > F0 53 B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C92DB753F0, 40 bytes long.
 Data: <`d&#183;-&#201;   &#192;u&#194;/&#201;   > 60 64 B7 2D C9 01 00 00 C0 75 C2 2F C9 01 00 00 
{264} normal block at 0x000001C92DB76190, 16 bytes long.
 Data: < i&#183;-&#201;           > 80 69 B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C92DB75E20, 16 bytes long.
 Data: <Xi&#183;-&#201;           > 58 69 B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C92DB6FE20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001C92DB76050, 16 bytes long.
 Data: <0i&#183;-&#201;           > 30 69 B7 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C92DB76930, 992 bytes long.
 Data: <P`&#183;-&#201;     &#182;-&#201;   > 50 60 B7 2D C9 01 00 00 20 FE B6 2D C9 01 00 00 
{96} normal block at 0x000001C92DB700C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001C92DB6DA90, 16 bytes long.
 Data: <&#176;&#213;&#181;-&#201;           > B0 D5 B5 2D C9 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001C92DB5D5B0, 40 bytes long.
 Data: < &#218;&#182;-&#201;   &#192; &#183;-&#201;   > 90 DA B6 2D C9 01 00 00 C0 00 B7 2D C9 01 00 00 
{71} normal block at 0x000001C92DB6D400, 16 bytes long.
 Data: <  &#192;\            > 80 EA C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C92DB6D770, 16 bytes long.
 Data: <@ &#192;\            > 40 E9 C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C92DB6D590, 16 bytes long.
 Data: < W&#189;\            > F8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C92DB6DB80, 16 bytes long.
 Data: <&#216;W&#189;\            > D8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C92DB6E260, 16 bytes long.
 Data: <P &#189;\            > 50 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C92DB6E300, 16 bytes long.
 Data: <0 &#189;\            > 30 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C92DB6D4F0, 16 bytes long.
 Data: <  &#189;\            > E0 02 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C92DB6DB30, 16 bytes long.
 Data: <  &#189;\            > 10 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C92DB6D540, 16 bytes long.
 Data: <p &#189;\            > 70 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C92DB6D3B0, 16 bytes long.
 Data: < &#192;&#187;\            > 18 C0 BB 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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